GMTKN55 WATER27

References

GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55

L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G

Molecules

H2O H3OpH2O62d H2O20es H2O6 H2O6c2 H2O20fs OHm OHmH2O4cs H3OpH2O2 H2O20 H3OpH2O3 H2O8d2d H3Op OHmH2O6 OHmH2O4c4 H2O20fc H3OpH2O H2O2 H2O5 H2O4 H2O3 H2O6c OHmH2O H2O8s4 H2O6b OHmH2O2 OHmH2O5 H3OpH2O63d OHmH2O3 H3OpH2O6OHm

Reactions

1: H2O2 -> 2H2O, energy = 0.00792657356256

2: H2O3 -> 3H2O, energy = 0.02503229141952

3: H2O4 -> 4H2O, energy = 0.04358978018832

4: H2O5 -> 5H2O, energy = 0.057176826065759995

5: H2O6 -> 6H2O, energy = 0.07328654302272

6: H2O6c -> 6H2O, energy = 0.07288017465551999

7: H2O6b -> 6H2O, energy = 0.07217739642048

8: H2O6c2 -> 6H2O, energy = 0.07059016938624

9: H2O8d2d -> 8H2O, energy = 0.11552016838559999

10: H2O8s4 -> 8H2O, energy = 0.11546279873375999

11: H2O20 -> 20H2O, energy = 0.31522073923776

12: H2O20fc -> 20H2O, energy = 0.33072648124896

13: H2O20fs -> 20H2O, energy = 0.33109141597872

14: H2O20es -> 20H2O, energy = 0.33319178267664

15: H3OpH2O -> H3Op + H2O, energy = 0.05376492538272

16: H3OpH2O2 -> H3Op + 2H2O, energy = 0.09101695264416

17: H3OpH2O3 -> H3Op + 3H2O, energy = 0.1223168785272

18: H3OpH2O63d -> H3Op + 6H2O, energy = 0.18753979826352002

19: H3OpH2O62d -> H3Op + 6H2O, energy = 0.18297572373936

20: OHmH2O -> OHm + H2O, energy = 0.04252844162928

21: OHmH2O2 -> OHm + 2H2O, energy = 0.07758926691072

22: OHmH2O3 -> OHm + 3H2O, energy = 0.10760793723600001

23: OHmH2O4c4 -> OHm + 4H2O, energy = 0.13442187506544

24: OHmH2O4cs -> OHm + 4H2O, energy = 0.1354800264216

25: OHmH2O5 -> OHm + 5H2O, energy = 0.16060634032608

26: OHmH2O6 -> OHm + 6H2O, energy = 0.18433506576768

27: H2O8s4 -> H3OpH2O6OHm, energy = 0.0471785706312